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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C4H4N2 (Pyrazine)

Other names
1,4-Diazabenzene; 1,4-Diazine; Paradiazine; p-Diazine; Piazine; Pyrazine;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   254  
Energy 298.15K   229  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K  208 
Entropy (298.15K) entropy  208 
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity  208 
Heat Capacity (Cp) Heat capacity  208 
Nuclear Repulsion Energy   229  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  206  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x222x
Rotational Constants rotational constants x227x
Point Group  227 
Vibrations Vibrational Frequencies vibrations x212x
Vibrational Intensities  210 
Zero-point energies x212x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x164x
Quadrupole quadrupole  157 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1